[(E)-3-methylpent-3-enyl] 2-methylpropanoate

C10H18O2 — CID 6436992

IUPAC[(E)-3-methylpent-3-enyl] 2-methylpropanoate
SMILESC/C=C(\C)CCOC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-5-9(4)6-7-12-10(11)8(2)3/h5,8H,6-7H2,1-4H3/b9-5+
InChIKeyVPIXOJWXVMGOMY-WEVVVXLNSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About [(E)-3-methylpent-3-enyl] 2-methylpropanoate

[(E)-3-methylpent-3-enyl] 2-methylpropanoate (PubChem CID 6436992) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(E)-3-methylpent-3-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-3-methylpent-3-enyl] 2-methylpropanoate
PubChem CID6436992
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(E)-3-methylpent-3-enyl] 2-methylpropanoate
SMILESC/C=C(\C)CCOC(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-5-9(4)6-7-12-10(11)8(2)3/h5,8H,6-7H2,1-4H3/b9-5+
InChIKeyVPIXOJWXVMGOMY-WEVVVXLNSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-3-Hexenyl propionate
CID 5365049
Hexenyl isobutanoate, (3Z)-
CID 5352539
cis-3-Hexenyl butanoate
CID 5352438
3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
Hex-3Z-enyl hex-3Z-enoate
CID 6435882
(Z)-hex-3-enyl isobutyrate
CID 93832
Ethyl 3-hexenoate
CID 5362622
Ethyl 3-hexenoate, (3Z)-
CID 5362623
3-Pentenoic acid, 4-methyl-, ethyl ester
CID 3014523
3-Methyl-3-butenyl butanoate
CID 6429316
3-Hexenyl 2-methylbutyrate
CID 61467

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylpent-3-enyl] 2-methylpropanoate?
The IUPAC name of [(E)-3-methylpent-3-enyl] 2-methylpropanoate (CID 6436992) is [(E)-3-methylpent-3-enyl] 2-methylpropanoate.
What is the SMILES notation for [(E)-3-methylpent-3-enyl] 2-methylpropanoate?
The canonical SMILES for [(E)-3-methylpent-3-enyl] 2-methylpropanoate is C/C=C(\C)CCOC(=O)C(C)C.
What is the InChIKey of [(E)-3-methylpent-3-enyl] 2-methylpropanoate?
The InChIKey is VPIXOJWXVMGOMY-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(4)6-7-12-10(11)8(2)3/h5,8H,6-7H2,1-4H3/b9-5+.
What are the key properties of [(E)-3-methylpent-3-enyl] 2-methylpropanoate?
[(E)-3-methylpent-3-enyl] 2-methylpropanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylpent-3-enyl] 2-methylpropanoate is sourced from PubChem (CID 6436992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).